NCID-ZINC05742811

MMsINC code: MMs02493702

• Type: Neutral
• Formula: C₂₀H₂₅N₆O₁₁PS
• SMILES: Sc1ncnc2n(cnc12)C1OC(COP(OCC2OC(N3C=C(C)C(=O)NC3=O)CC2O)(O)=O)C(O)C1O
• InChI: InChI=1/C20H25N6O11PS/c1-8-3-25(20(31)24-17(8)30)12-2-9(27)10(36-12)4-34-38(32,33)35-5-11-14(28)15(29)19(37-11)26-7-23-13-16(26)21-6-22-18(13)39/h3,6-7,9-12,14-15,19,27-29H,2,4-5H2,1H3,(H,32,33)(H,21,22,39)(H,24,30,31)/t9-,10+,11-,12+,14+,15+,19-/m1/s1

Potential Energy
Epot(MMFF94)=57.6702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.491 g/mol
• logS: -3.29745
• SlogP: -2.1754
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519906
• Sterimol/B1: 2.36728
• Sterimol/B2: 3.62479
• Sterimol/B3: 5.96758
• Sterimol/B4: 10.4762
• Sterimol/L: 18.507

Surface and Volume Properties

• Accessible surface: 867.084
• Positive charged surface: 566.098
• Negative charged surface: 300.986
• Volume: 463.375
• Hydrophobic surface: 391.973
• Hydrophilic surface: 475.111

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0